trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate

C19H14N5Na3O13S3 — CID 136822890

IUPACtrisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(C([O-])=NS(=O)(=O)CCOS(=O)(=O)O)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C19H17N5O13S3.3Na/c25-17(23-38(29,30)10-9-37-40(34,35)36)11-1-3-12(4-2-11)20-21-15-16(19(27)28)22-24(18(15)26)13-5-7-14(8-6-13)39(31,32)33;;;/h1-8,22H,9-10H2,(H,23,25)(H,27,28)(H,31,32,33)(H,34,35,36);;;/q;3*+1/p-3/b21-20+;;;
InChIKeyQSAHOARJRFTNOF-BFUOAJNWSA-K
MW685.51 g/mol
LogP-10.88
Rot. Bonds11

About trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate

trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 136822890) has the molecular formula C19H14N5Na3O13S3 and a molecular weight of 685.51 g/mol. Its IUPAC name is trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nametrisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate
PubChem CID136822890
Molecular FormulaC19H14N5Na3O13S3
Molecular Weight685.51 g/mol
Exact Mass684.94
IUPAC Nametrisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(C([O-])=NS(=O)(=O)CCOS(=O)(=O)O)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C19H17N5O13S3.3Na/c25-17(23-38(29,30)10-9-37-40(34,35)36)11-1-3-12(4-2-11)20-21-15-16(19(27)28)22-24(18(15)26)13-5-7-14(8-6-13)39(31,32)33;;;/h1-8,22H,9-10H2,(H,23,25)(H,27,28)(H,31,32,33)(H,34,35,36);;;/q;3*+1/p-3/b21-20+;;;
InChIKeyQSAHOARJRFTNOF-BFUOAJNWSA-K
XLogP-10.88
TPSA293.00 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.51
LogP ≤ 5-10.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)
CID 159435523
tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+))
CID 161491442
3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate
CID 135768316
4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 135564885
4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 167366215
4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135565312
6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper
CID 135981109
4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+)
CID 170842141
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid
CID 155629686
heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 101364112

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate (CID 136822890) is trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate is O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(C([O-])=NS(=O)(=O)CCOS(=O)(=O)O)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is QSAHOARJRFTNOF-BFUOAJNWSA-K. The full InChI is InChI=1S/C19H17N5O13S3.3Na/c25-17(23-38(29,30)10-9-37-40(34,35)36)11-1-3-12(4-2-11)20-21-15-16(19(27)28)22-24(18(15)26)13-5-7-14(8-6-13)39(31,32)33;;;/h1-8,22H,9-10H2,(H,23,25)(H,27,28)(H,31,32,33)(H,34,35,36);;;/q;3*+1/p-3/b21-20+;;;.
What are the key properties of trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate?
trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 685.51 g/mol, XLogP of -10.88, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 136822890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).